About (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351799) has the molecular formula C27H19ClN2O3S2
and a molecular weight of 519.05 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 126351799 |
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| Molecular Formula | C27H19ClN2O3S2 |
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| Molecular Weight | 519.05 g/mol |
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| Exact Mass | 518.05 |
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| IUPAC Name | (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | Cc1c(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc2n1Cc1ccccc1Cl |
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| InChI | InChI=1S/C27H19ClN2O3S2/c1-16-20(19-7-3-5-9-22(19)29(16)14-17-6-2-4-8-21(17)28)13-25-26(31)30(27(34)35-25)18-10-11-23-24(12-18)33-15-32-23/h2-13H,14-15H2,1H3/b25-13- |
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| InChIKey | LQWNIBCOQWLPGJ-MXAYSNPKSA-N |
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| XLogP | 6.79 |
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| TPSA | 43.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.05 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351799) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LQWNIBCOQWLPGJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H19ClN2O3S2/c1-16-20(19-7-3-5-9-22(19)29(16)14-17-6-2-4-8-21(17)28)13-25-26(31)30(27(34)35-25)18-10-11-23-24(12-18)33-15-32-23/h2-13H,14-15H2,1H3/b25-13-.
What are the key properties of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.05 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).